Information card for entry 4122623

Structure parameters

• Common name: 3_[(PhPBP)Ni]
• Formula: C64 H56 B2 N4 Ni2 P4
• Calculated formula: C64 H56 B2 N4 Ni2 P4
• SMILES: [Ni]1234[Ni]56([P](c7ccccc7)(CN7c8ccccc8N([B]357)C[P]2(c2ccccc2)c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)CN2c3c(N(C[P]1(c1ccccc1)c1ccccc1)[B]462)cccc3
• Title of publication: Boryl-metal bonds facilitate cobalt/nickel-catalyzed olefin hydrogenation.
• Authors of publication: Lin, Tzu-Pin; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13672 - 13683
• a: 13.0122 ± 0.0005 Å
• b: 14.2187 ± 0.0006 Å
• c: 18.003 ± 0.0007 Å
• α: 97.033 ± 0.002°
• β: 108.039 ± 0.002°
• γ: 115.166 ± 0.002°
• Cell volume: 2738.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No